3-[(1E,3E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]hexa-1,3-dienyl]-N-pent-2-en-2-ylnaphthalen-2-amine

C32H38FN3 — CID 142887291

IUPAC3-[(1E,3E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]hexa-1,3-dienyl]-N-pent-2-en-2-ylnaphthalen-2-amine
SMILESCCC=C(C)Nc1cc2ccccc2cc1/C=C/C(=C\CC)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C32H38FN3/c1-4-8-25(3)34-32-23-28-11-7-6-10-27(28)22-29(32)14-17-31(9-5-2)36-20-18-35(19-21-36)24-26-12-15-30(33)16-13-26/h6-17,22-23,34H,4-5,18-21,24H2,1-3H3/b17-14+,25-8?,31-9+
InChIKeyUSTDGJPSMXYSKG-DNJTURRGSA-N
MW483.68 g/mol
LogP7.83
Rot. Bonds9

About 3-[(1E,3E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]hexa-1,3-dienyl]-N-pent-2-en-2-ylnaphthalen-2-amine

3-[(1E,3E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]hexa-1,3-dienyl]-N-pent-2-en-2-ylnaphthalen-2-amine (PubChem CID 142887291) has the molecular formula C32H38FN3 and a molecular weight of 483.68 g/mol. Its IUPAC name is 3-[(1E,3E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]hexa-1,3-dienyl]-N-pent-2-en-2-ylnaphthalen-2-amine.

Molecular Properties

Compound Name3-[(1E,3E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]hexa-1,3-dienyl]-N-pent-2-en-2-ylnaphthalen-2-amine
PubChem CID142887291
Molecular FormulaC32H38FN3
Molecular Weight483.68 g/mol
Exact Mass483.30
IUPAC Name3-[(1E,3E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]hexa-1,3-dienyl]-N-pent-2-en-2-ylnaphthalen-2-amine
SMILESCCC=C(C)Nc1cc2ccccc2cc1/C=C/C(=C\CC)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C32H38FN3/c1-4-8-25(3)34-32-23-28-11-7-6-10-27(28)22-29(32)14-17-31(9-5-2)36-20-18-35(19-21-36)24-26-12-15-30(33)16-13-26/h6-17,22-23,34H,4-5,18-21,24H2,1-3H3/b17-14+,25-8?,31-9+
InChIKeyUSTDGJPSMXYSKG-DNJTURRGSA-N
XLogP7.83
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.68
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-2-[(E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 10001921
N-[7-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-6-yl]acetamide;[6-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]quinolin-7-yl]urea
CID 162160136
acetylene;(E)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[6-[(methyldisulfanyl)amino]quinolin-7-yl]prop-2-en-1-one
CID 142887370
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981
N-[2-[(E)-3-[3-acetyl-7-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-5-chloro-4-methylphenyl]acetamide
CID 58946761
1-[(4-ethylphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 881940
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
N-[5-chloro-4-cyano-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 58683718
N-ethyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;molecular hydrogen
CID 143541774
[5-chloro-2-[3-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
CID 68535205
(E)-3-(3-fluorophenyl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8928608
1-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-N-(4-fluorophenyl)piperazine-1,4-dicarboxamide
CID 175260722

Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]hexa-1,3-dienyl]-N-pent-2-en-2-ylnaphthalen-2-amine?
The IUPAC name of 3-[(1E,3E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]hexa-1,3-dienyl]-N-pent-2-en-2-ylnaphthalen-2-amine (CID 142887291) is 3-[(1E,3E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]hexa-1,3-dienyl]-N-pent-2-en-2-ylnaphthalen-2-amine.
What is the SMILES notation for 3-[(1E,3E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]hexa-1,3-dienyl]-N-pent-2-en-2-ylnaphthalen-2-amine?
The canonical SMILES for 3-[(1E,3E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]hexa-1,3-dienyl]-N-pent-2-en-2-ylnaphthalen-2-amine is CCC=C(C)Nc1cc2ccccc2cc1/C=C/C(=C\CC)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 3-[(1E,3E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]hexa-1,3-dienyl]-N-pent-2-en-2-ylnaphthalen-2-amine?
The InChIKey is USTDGJPSMXYSKG-DNJTURRGSA-N. The full InChI is InChI=1S/C32H38FN3/c1-4-8-25(3)34-32-23-28-11-7-6-10-27(28)22-29(32)14-17-31(9-5-2)36-20-18-35(19-21-36)24-26-12-15-30(33)16-13-26/h6-17,22-23,34H,4-5,18-21,24H2,1-3H3/b17-14+,25-8?,31-9+.
What are the key properties of 3-[(1E,3E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]hexa-1,3-dienyl]-N-pent-2-en-2-ylnaphthalen-2-amine?
3-[(1E,3E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]hexa-1,3-dienyl]-N-pent-2-en-2-ylnaphthalen-2-amine has a molecular weight of 483.68 g/mol, XLogP of 7.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]hexa-1,3-dienyl]-N-pent-2-en-2-ylnaphthalen-2-amine is sourced from PubChem (CID 142887291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).